(3-{[(tert-butoxy)carbonyl]amino}-4-chlorophenyl)boronic acid

• ChemBase ID: 92694
• Molecular Formular: C11H15BClNO4
• Molecular Mass: 271.5051
• Monoisotopic Mass: 271.07826605
• SMILES: B(c1cc(c(cc1)Cl)NC(=O)OC(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)NC(=O)OC(C)(C)C)Cl)O
• InChI: InChI=1S/C11H15BClNO4/c1-11(2,3)18-10(15)14-9-6-7(12(16)17)4-5-8(9)13/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: YDGKXXRWQFCXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl]amino}-4-chlorophenyl)boronic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-chlorophenylboronic acid
• Synonyms: 3-(tert-Butoxycarbonylamino)-4-chlorophenylboronic acid; 3-(Boc-amino)-4-chlorophenylboronic acid; 3-(Boc-amino)-4-chlorobenzeneboronic acid; 3-(tert-Butoxycarbonylamino)-4-chlorobenzeneboronic acid; 3-Amino-4-chlorobenzeneboronic acid, N-BOC protected 97%; 3-(Boc-氨基)-4-氯苯硼酸

Database IDs

• CAS Number: 871329-57-6
• MDL Number: MFCD08056353
• PubChem SID: 162079392
• PubChem CID: 44119797

CALCULATED PROPERTIES

• Acid pKa: 8.6644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9421043
• LogD (pH = 7.4): 2.9195166
• Log P: 2.9424
• Molar Refractivity: 65.7005 cm^3
• Polarizability: 26.578054 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C; 180-182°C

Safety Information

• Storage Warning: Irritant/ Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%